#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aj3 h GLN 11 N 0.00 -0.21 -0.98 -0.41 7.50 -2.03 -1.96 115.11 117.02 1aj3 h GLN 11 Ca 0.00 0.01 0.24 0.00 0.50 0.00 0.00 58.65 59.40 1aj3 h GLN 11 Cb 0.00 0.05 -0.08 0.00 0.05 0.00 0.00 27.48 27.50 1aj3 h GLN 11 CO 0.00 -0.14 0.64 0.35 -1.50 0.00 0.00 178.83 178.18 1aj3 h PHE 12 N -0.22 0.57 -0.66 2.96 3.57 -1.99 0.42 116.94 121.59 1aj3 h PHE 12 Ca -0.02 0.02 0.14 0.00 3.53 0.00 0.00 57.97 61.63 1aj3 h PHE 12 Cb 0.17 -0.17 -0.10 0.00 2.79 0.00 0.00 35.95 38.64 1aj3 h PHE 12 CO -0.07 0.11 0.11 0.35 -2.23 0.00 0.00 178.31 176.58 1aj3 h PHE 13 N 0.39 0.16 0.06 0.41 3.04 -1.79 0.56 116.94 119.77 1aj3 h PHE 13 Ca 0.53 0.04 -0.00 0.00 3.98 0.00 0.00 57.97 62.52 1aj3 h PHE 13 Cb 1.36 0.03 0.00 0.00 2.56 0.00 0.00 35.95 39.90 1aj3 h PHE 13 CO -0.00 -0.10 -0.03 -0.09 -2.02 0.00 0.00 178.31 176.07 1aj3 h ARG 14 N 0.22 -0.08 -0.45 1.11 9.65 -0.18 -1.84 114.38 122.81 1aj3 h ARG 14 Ca 0.36 0.01 0.09 0.00 -1.10 0.00 0.00 59.98 59.34 1aj3 h ARG 14 Cb 0.59 0.02 -0.09 0.00 -1.39 0.00 0.00 29.97 29.09 1aj3 h ARG 14 CO -0.49 0.02 -0.18 -0.44 2.80 0.00 0.00 179.97 181.69 1aj3 h ASP 15 N -0.17 -0.61 -0.07 -3.80 5.19 -0.26 0.23 116.42 116.93 1aj3 h ASP 15 Ca -0.01 0.16 0.04 0.00 -0.62 0.00 0.00 57.03 56.60 1aj3 h ASP 15 Cb 0.14 0.35 -0.06 0.00 0.18 0.00 0.00 39.33 39.94 1aj3 h ASP 15 CO 0.01 -0.21 -0.38 0.24 -3.12 0.00 0.00 179.24 175.78 1aj3 h MET 16 N -0.08 -0.48 -0.28 3.56 2.86 0.23 0.13 114.93 120.87 1aj3 h MET 16 Ca 0.22 0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.94 1aj3 h MET 16 Cb 0.41 0.11 -0.05 0.00 0.06 0.00 0.00 31.60 32.13 1aj3 h MET 16 CO -0.51 -0.32 -0.06 0.38 1.06 0.00 0.00 176.91 177.47 1aj3 h ASP 17 N -0.50 -0.23 -0.79 1.22 2.03 -0.50 -0.97 116.42 116.68 1aj3 h ASP 17 Ca 0.07 0.08 0.17 0.00 -0.73 0.00 0.00 57.03 56.62 1aj3 h ASP 17 Cb 0.61 0.16 -0.11 0.00 -0.83 0.00 0.00 39.33 39.16 1aj3 h ASP 17 CO -0.34 -0.08 0.29 0.44 -1.03 0.00 0.00 179.24 178.52 1aj3 h ASP 18 N 0.02 0.22 -0.05 4.15 3.32 0.34 0.49 116.42 124.90 1aj3 h ASP 18 Ca 0.14 0.13 0.02 0.00 0.02 0.00 0.00 57.03 57.34 1aj3 h ASP 18 Cb 0.20 0.13 -0.05 0.00 0.22 0.00 0.00 39.33 39.83 1aj3 h ASP 18 CO -0.28 0.04 -0.44 1.05 -1.72 0.00 0.00 179.24 177.90 1aj3 h GLU 19 N 0.39 -0.49 -0.63 3.56 4.11 0.63 1.09 114.58 123.24 1aj3 h GLU 19 Ca 0.45 0.03 -0.07 0.00 0.07 0.00 0.00 59.36 59.85 1aj3 h GLU 19 Cb 0.76 0.11 -0.03 0.00 0.50 0.00 0.00 28.75 30.10 1aj3 h GLU 19 CO -0.47 -0.33 0.11 1.49 0.07 0.00 0.00 179.01 179.88 1aj3 h GLU 20 N -0.51 1.01 -0.17 1.06 4.57 -1.27 -1.58 114.58 117.69 1aj3 h GLU 20 Ca 0.02 -0.25 0.05 0.00 -1.18 0.00 0.00 59.36 57.99 1aj3 h GLU 20 Cb 0.57 -0.13 -0.01 0.00 -0.16 0.00 0.00 28.75 29.02 1aj3 h GLU 20 CO -0.32 0.93 0.14 0.77 -1.18 0.00 0.00 179.01 179.35 1aj3 h SER 21 N 0.96 0.00 0.62 1.04 0.02 1.00 -2.31 113.55 114.87 1aj3 h SER 21 Ca 0.19 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 61.12 1aj3 h SER 21 Cb 0.40 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.93 1aj3 h SER 21 CO 0.01 0.00 -0.43 -0.25 -1.14 0.00 0.00 176.83 175.01 1aj3 h TRP 22 N 0.00 -1.17 -0.64 3.45 2.91 0.23 0.74 115.95 121.47 1aj3 h TRP 22 Ca 0.08 -0.01 0.10 0.00 1.13 0.00 0.00 58.89 60.19 1aj3 h TRP 22 Cb 0.37 0.43 -0.11 0.00 -0.51 0.00 0.00 29.16 29.33 1aj3 h TRP 22 CO 0.00 -0.63 -0.42 0.82 -1.03 0.00 0.00 178.44 177.18 1aj3 h ILE 23 N -1.01 0.09 -0.05 2.65 5.03 -1.49 0.83 117.51 123.55 1aj3 h ILE 23 Ca -0.08 0.00 0.03 0.00 -0.12 0.00 0.00 64.86 64.70 1aj3 h ILE 23 Cb 0.84 0.09 -0.04 0.00 -3.03 0.00 0.00 36.82 34.67 1aj3 h ILE 23 CO 0.04 0.00 -0.18 0.50 -0.68 0.00 0.00 178.15 177.83 1aj3 h LYS 24 N -0.18 -0.25 0.00 2.37 3.64 -1.47 0.26 116.57 120.93 1aj3 h LYS 24 Ca 0.20 0.02 -0.06 0.00 -1.27 0.00 0.00 60.65 59.55 1aj3 h LYS 24 Cb 0.56 0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.43 1aj3 h LYS 24 CO -0.73 -0.17 -0.26 0.93 -2.27 0.00 0.00 179.45 176.95 1aj3 h GLU 25 N -0.26 0.00 0.03 1.90 3.07 0.21 -2.53 114.58 117.00 1aj3 h GLU 25 Ca 0.07 0.00 -0.20 0.00 -0.50 0.00 0.00 59.36 58.73 1aj3 h GLU 25 Cb 0.37 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.29 1aj3 h GLU 25 CO -0.21 0.26 -0.80 -0.22 -1.40 0.00 0.00 179.01 176.65 1aj3 h LYS 26 N 0.00 0.48 -0.94 2.33 3.11 0.13 -2.82 116.57 118.86 1aj3 h LYS 26 Ca -0.00 -0.56 0.10 0.00 -2.81 0.00 0.00 60.65 57.38 1aj3 h LYS 26 Cb 0.54 0.17 -0.08 0.00 -1.00 0.00 0.00 32.23 31.86 1aj3 h LYS 26 CO 0.03 1.20 0.57 0.87 -2.81 0.00 0.00 179.45 179.32 1aj3 h LYS 27 N 0.00 0.92 -0.30 1.90 1.57 -0.28 -0.70 116.57 119.67 1aj3 h LYS 27 Ca -0.11 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.61 1aj3 h LYS 27 Cb 1.51 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 33.60 1aj3 h LYS 27 CO 0.15 0.61 0.17 1.25 -0.57 0.00 0.00 179.45 181.06 1aj3 h LEU 28 N 0.94 0.38 -0.53 2.94 6.46 -1.46 -0.90 115.31 123.14 1aj3 h LEU 28 Ca 0.45 -0.09 0.07 0.00 -0.12 0.00 0.00 57.88 58.19 1aj3 h LEU 28 Cb 0.40 -0.10 -0.06 0.00 -0.73 0.00 0.00 40.66 40.18 1aj3 h LEU 28 CO -0.25 0.35 0.21 0.25 -0.62 0.00 0.00 178.44 178.39 1aj3 h LEU 29 N 0.37 0.25 -0.67 2.25 5.85 -0.93 -1.54 115.31 120.90 1aj3 h LEU 29 Ca 0.11 0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.89 1aj3 h LEU 29 Cb 0.06 0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.08 1aj3 h LEU 29 CO -0.02 0.17 0.43 0.58 -0.34 0.00 0.00 178.44 179.26 1aj3 h VAL 30 N 0.41 1.18 -0.86 1.05 2.07 -0.83 0.25 116.25 119.52 1aj3 h VAL 30 Ca 0.25 -0.34 0.16 0.00 0.82 0.00 0.00 66.70 67.59 1aj3 h VAL 30 Cb 0.25 0.21 -0.07 0.00 -1.52 0.00 0.00 31.29 30.17 1aj3 h VAL 30 CO -0.24 0.17 0.56 0.28 0.02 0.00 0.00 177.57 178.37 1aj3 h SER 31 N 0.90 0.55 0.11 0.57 0.02 -0.17 -2.79 113.55 112.74 1aj3 h SER 31 Ca 0.24 0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 61.23 1aj3 h SER 31 Cb -0.09 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.39 1aj3 h SER 31 CO -0.05 0.26 -0.05 0.28 -1.14 0.00 0.00 176.83 176.13 1aj3 h SER 32 N 0.57 -0.12 0.00 3.07 0.02 -0.83 -3.45 113.55 112.81 1aj3 h SER 32 Ca 0.44 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.38 1aj3 h SER 32 Cb 0.84 0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.41 1aj3 h SER 32 CO -0.18 0.36 0.00 1.21 -1.14 0.00 0.00 176.83 177.08 1aj3 n GLU 33 N -4.87 0.00 0.00 3.45 4.07 -0.00 -2.72 120.64 120.56 1aj3 n GLU 33 Ca -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.08 1aj3 n GLU 33 Cb 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.44 1aj3 n GLU 33 CO 0.00 0.00 0.00 -0.40 -0.06 0.00 0.00 177.13 176.67 1aj3 n ASP 34 N 2.68 0.00 -0.77 4.31 5.75 -1.26 -4.96 116.55 122.30 1aj3 n ASP 34 Ca 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 54.79 54.83 1aj3 n ASP 34 Cb 0.00 0.01 0.13 0.00 -1.03 0.00 0.00 41.12 40.23 1aj3 n ASP 34 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 1aj3 n TYR 35 N -1.09 0.00 -1.25 2.11 4.01 -1.26 -4.97 117.16 114.72 1aj3 n TYR 35 Ca 0.00 -1.01 -0.11 0.00 -0.16 0.00 0.00 57.90 56.62 1aj3 n TYR 35 Cb 0.00 -0.19 -0.05 0.00 -0.31 0.00 0.00 39.34 38.79 1aj3 n TYR 35 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1aj3 n GLY 36 N -0.60 1.05 0.52 2.72 0.00 -1.10 -3.91 105.19 103.86 1aj3 n GLY 36 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 1aj3 n GLY 36 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1aj3 n ARG 37 N -1.35 0.00 -0.68 1.61 0.63 -1.26 -5.00 116.66 110.62 1aj3 n ARG 37 Ca -0.11 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.82 1aj3 n ARG 37 Cb 0.44 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.35 1aj3 n ARG 37 CO 0.00 0.00 0.00 -0.40 -2.51 0.00 0.00 177.63 174.72 1aj3 n ASP 38 N -2.43 -2.48 -2.25 6.15 5.68 -1.25 -2.72 116.55 117.25 1aj3 n ASP 38 Ca 0.00 0.00 -0.12 0.00 -0.50 0.00 0.00 54.79 54.17 1aj3 n ASP 38 Cb 0.00 -2.78 -0.01 0.00 -1.14 0.00 0.00 41.12 37.19 1aj3 n ASP 38 CO 0.00 0.00 0.00 -0.11 -1.33 0.00 0.00 177.20 175.76 1aj3 n LEU 39 N 0.00 -1.06 -3.13 -2.12 7.94 -1.26 -4.85 117.00 112.51 1aj3 n LEU 39 Ca 0.00 0.22 0.05 0.00 -1.11 0.00 0.00 56.01 55.17 1aj3 n LEU 39 Cb 0.21 -2.06 -0.00 0.00 0.53 0.00 0.00 43.42 42.10 1aj3 n LEU 39 CO 0.00 -0.21 0.37 0.28 -1.11 0.00 0.00 177.39 176.72 1aj3 s THR 40 N -2.49 -0.50 0.13 1.96 -1.32 -1.10 -5.05 115.64 107.26 1aj3 s THR 40 Ca 0.00 0.00 -0.19 0.00 -1.21 0.00 0.00 61.69 60.29 1aj3 s THR 40 Cb 0.00 -0.46 -0.05 0.00 -1.51 0.00 0.00 72.50 70.49 1aj3 s THR 40 CO 0.00 0.00 1.74 1.23 -2.21 0.00 0.00 174.62 175.38 1aj3 h GLY 41 N 7.37 0.24 0.73 6.08 0.00 -1.89 -0.31 103.07 115.28 1aj3 h GLY 41 Ca -0.06 -0.03 -0.03 0.00 0.00 0.00 0.00 47.33 47.21 1aj3 h GLY 41 CO -0.01 0.01 -0.50 -2.08 0.00 0.00 0.00 176.54 173.96 1aj3 h VAL 42 N 0.14 0.00 -0.91 4.60 2.07 -1.96 0.19 116.25 120.37 1aj3 h VAL 42 Ca 0.09 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.68 1aj3 h VAL 42 Cb 0.08 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 29.78 1aj3 h VAL 42 CO -0.11 0.00 0.57 -0.61 0.02 0.00 0.00 177.57 177.44 1aj3 h GLN 43 N -1.16 1.00 -0.28 1.57 -0.00 -1.97 -0.50 115.11 113.76 1aj3 h GLN 43 Ca -0.10 -0.06 0.00 0.00 -0.00 0.00 0.00 58.65 58.50 1aj3 h GLN 43 Cb 0.95 -0.23 -0.01 0.00 0.00 0.00 0.00 27.48 28.19 1aj3 h GLN 43 CO 0.07 0.66 0.18 -0.97 0.00 0.00 0.00 178.83 178.77 1aj3 h ASN 44 N 1.03 0.31 -0.14 -0.69 -0.00 -0.82 -1.42 115.58 113.85 1aj3 h ASN 44 Ca 0.40 -0.01 0.01 0.00 -0.00 0.00 0.00 56.30 56.70 1aj3 h ASN 44 Cb 0.19 -0.08 -0.01 0.00 -0.00 0.00 0.00 38.32 38.43 1aj3 h ASN 44 CO -0.18 0.23 0.07 -0.07 -0.00 0.00 0.00 177.43 177.48 1aj3 h LEU 45 N 0.37 0.11 -0.98 0.34 3.38 0.13 -0.72 115.31 117.95 1aj3 h LEU 45 Ca 0.10 0.00 0.17 0.00 0.09 0.00 0.00 57.88 58.25 1aj3 h LEU 45 Cb -0.04 -0.02 -0.10 0.00 0.09 0.00 0.00 40.66 40.60 1aj3 h LEU 45 CO -0.03 0.09 0.59 -0.09 0.09 0.00 0.00 178.44 179.09 1aj3 h ARG 46 N 0.16 0.77 -0.53 1.13 9.65 -0.82 0.15 114.38 124.88 1aj3 h ARG 46 Ca 0.06 -0.05 -0.07 0.00 -1.10 0.00 0.00 59.98 58.82 1aj3 h ARG 46 Cb 0.01 -0.17 -0.02 0.00 -1.39 0.00 0.00 29.97 28.39 1aj3 h ARG 46 CO -0.04 0.51 0.06 0.87 2.80 0.00 0.00 179.97 184.18 1aj3 h LYS 47 N 0.80 0.89 -0.45 0.20 1.57 -0.43 -2.68 116.57 116.46 1aj3 h LYS 47 Ca 0.55 -0.25 0.04 0.00 -1.87 0.00 0.00 60.65 59.12 1aj3 h LYS 47 Cb 0.78 -0.10 -0.04 0.00 0.08 0.00 0.00 32.23 32.95 1aj3 h LYS 47 CO -0.36 0.88 0.21 -0.22 -0.57 0.00 0.00 179.45 179.39 1aj3 h LYS 48 N 0.77 0.40 0.12 3.15 3.64 0.68 0.61 116.57 125.95 1aj3 h LYS 48 Ca 0.16 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.53 1aj3 h LYS 48 Cb 0.44 -0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.13 1aj3 h LYS 48 CO 0.01 0.27 -0.33 0.45 -2.27 0.00 0.00 179.45 177.58 1aj3 h HIS 49 N 0.41 -0.91 -0.67 1.91 3.86 -0.96 0.55 115.15 119.34 1aj3 h HIS 49 Ca 0.20 0.02 0.04 0.00 -1.16 0.00 0.00 60.37 59.47 1aj3 h HIS 49 Cb 0.14 0.38 -0.04 0.00 1.06 0.00 0.00 27.41 28.96 1aj3 h HIS 49 CO -0.12 -0.44 0.44 -0.22 0.86 0.00 0.00 177.93 178.46 1aj3 h LYS 50 N -0.56 0.76 -0.05 2.45 3.11 -1.17 -0.24 116.57 120.88 1aj3 h LYS 50 Ca 0.03 -0.05 -0.11 0.00 -2.81 0.00 0.00 60.65 57.71 1aj3 h LYS 50 Cb 0.59 -0.17 -0.01 0.00 -1.00 0.00 0.00 32.23 31.63 1aj3 h LYS 50 CO -0.20 0.50 -0.49 -0.09 -2.81 0.00 0.00 179.45 176.37 1aj3 h ARG 51 N 0.78 0.13 0.04 1.90 2.43 0.16 -3.08 114.38 116.74 1aj3 h ARG 51 Ca 0.27 -0.07 -0.00 0.00 -0.81 0.00 0.00 59.98 59.37 1aj3 h ARG 51 Cb 0.11 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.66 1aj3 h ARG 51 CO -0.08 0.59 -0.02 1.25 -1.51 0.00 0.00 179.97 180.20 1aj3 h LEU 52 N 0.10 -0.05 -0.18 3.80 5.85 0.19 0.61 115.31 125.64 1aj3 h LEU 52 Ca 0.00 -0.05 0.05 0.00 0.84 0.00 0.00 57.88 58.73 1aj3 h LEU 52 Cb 0.90 0.01 -0.07 0.00 0.37 0.00 0.00 40.66 41.88 1aj3 h LEU 52 CO 0.07 0.02 -0.30 -0.08 -0.34 0.00 0.00 178.44 177.80 1aj3 h GLU 53 N -0.11 -0.34 -0.41 1.25 4.57 -1.39 0.16 114.58 118.31 1aj3 h GLU 53 Ca -0.01 0.02 0.07 0.00 -1.18 0.00 0.00 59.36 58.26 1aj3 h GLU 53 Cb 0.09 0.08 -0.06 0.00 -0.16 0.00 0.00 28.75 28.70 1aj3 h GLU 53 CO 0.01 -0.23 0.07 0.00 -1.18 0.00 0.00 179.01 177.68 1aj3 h ALA 54 N 0.53 0.44 -0.33 2.92 0.00 -1.43 -1.93 119.26 119.44 1aj3 h ALA 54 Ca 0.11 0.09 0.07 0.00 0.00 0.00 0.00 54.91 55.18 1aj3 h ALA 54 Cb 0.53 0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.37 1aj3 h ALA 54 CO -0.37 -0.33 -0.11 0.93 0.00 0.00 0.00 179.25 179.37 1aj3 h GLU 55 N 0.19 -0.03 -0.90 0.00 3.07 0.30 -1.02 114.58 116.19 1aj3 h GLU 55 Ca 0.20 0.00 0.13 0.00 -0.50 0.00 0.00 59.36 59.19 1aj3 h GLU 55 Cb 0.25 0.01 -0.09 0.00 -0.84 0.00 0.00 28.75 28.08 1aj3 h GLU 55 CO -0.27 -0.02 0.52 1.25 -1.40 0.00 0.00 179.01 179.09 1aj3 h LEU 56 N -0.03 0.71 -0.69 1.33 6.46 -0.00 0.54 115.31 123.63 1aj3 h LEU 56 Ca 0.16 0.07 0.01 0.00 -0.12 0.00 0.00 57.88 58.00 1aj3 h LEU 56 Cb 0.28 -0.06 -0.03 0.00 -0.73 0.00 0.00 40.66 40.12 1aj3 h LEU 56 CO -0.36 0.35 0.45 0.00 -0.62 0.00 0.00 178.44 178.26 1aj3 h ALA 57 N 1.54 0.87 0.00 1.25 0.00 -0.52 -2.13 119.26 120.27 1aj3 h ALA 57 Ca 0.47 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.32 1aj3 h ALA 57 Cb 0.56 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1aj3 h ALA 57 CO -0.31 0.29 -0.08 0.00 0.00 0.00 0.00 179.25 179.15 1aj3 h ALA 58 N 1.26 0.95 -0.50 0.00 0.00 -0.51 -3.31 119.26 117.15 1aj3 h ALA 58 Ca 0.25 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 55.02 1aj3 h ALA 58 Cb -0.10 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1aj3 h ALA 58 CO -0.06 0.07 -0.03 0.45 0.00 0.00 0.00 179.25 179.68 1aj3 h HIS 59 N 0.00 0.99 0.83 0.00 -0.00 0.70 -2.60 115.15 115.07 1aj3 h HIS 59 Ca -0.00 -0.19 -0.04 0.00 -0.00 0.00 0.00 60.37 60.14 1aj3 h HIS 59 Cb 1.04 -0.25 0.01 0.00 -0.00 0.00 0.00 27.41 28.21 1aj3 h HIS 59 CO 0.00 0.94 -0.40 0.93 -0.00 0.00 0.00 177.93 179.40 1aj3 h GLU 60 N 0.76 -1.08 -0.81 2.45 3.07 -1.58 -2.55 114.58 114.84 1aj3 h GLU 60 Ca 0.14 0.07 0.13 0.00 -0.50 0.00 0.00 59.36 59.20 1aj3 h GLU 60 Cb 0.57 0.24 -0.09 0.00 -0.84 0.00 0.00 28.75 28.63 1aj3 h GLU 60 CO 0.03 -0.72 0.42 -1.35 -1.40 0.00 0.00 179.01 175.99 1aj3 h PRO 61 N -1.26 0.62 0.55 2.33 0.11 -1.71 0.12 132.00 132.77 1aj3 h PRO 61 Ca -0.11 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.94 1aj3 h PRO 61 Cb 0.86 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 31.81 1aj3 h PRO 61 CO 0.19 0.41 -0.48 0.00 -0.21 0.00 0.00 178.00 177.91 1aj3 h ALA 62 N 1.51 -1.17 -0.62 -0.75 0.00 -1.46 0.51 119.26 117.28 1aj3 h ALA 62 Ca 0.43 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 55.09 1aj3 h ALA 62 Cb 0.54 0.67 -0.03 0.00 0.00 0.00 0.00 17.79 18.98 1aj3 h ALA 62 CO -0.33 -1.18 0.21 0.82 0.00 0.00 0.00 179.25 178.78 1aj3 h ILE 63 N -1.01 1.24 -0.59 0.00 5.03 -1.26 -2.86 117.51 118.06 1aj3 h ILE 63 Ca -0.07 -0.80 0.07 0.00 -0.12 0.00 0.00 64.86 63.94 1aj3 h ILE 63 Cb 0.85 0.59 -0.06 0.00 -3.03 0.00 0.00 36.82 35.18 1aj3 h ILE 63 CO -0.01 0.31 0.28 1.56 -0.68 0.00 0.00 178.15 179.61 1aj3 h GLN 64 N 0.88 0.51 -0.76 2.37 1.08 -0.64 -2.09 115.11 116.46 1aj3 h GLN 64 Ca 0.20 -0.03 0.17 0.00 -1.45 0.00 0.00 58.65 57.55 1aj3 h GLN 64 Cb 0.26 -0.11 -0.13 0.00 -0.05 0.00 0.00 27.48 27.44 1aj3 h GLN 64 CO -0.01 0.33 -0.01 0.78 -0.95 0.00 0.00 178.83 178.98 1aj3 h GLY 65 N 0.52 0.84 0.85 3.46 0.00 -0.65 0.18 103.07 108.27 1aj3 h GLY 65 Ca 0.28 0.12 -0.00 0.00 0.00 0.00 0.00 47.33 47.72 1aj3 h GLY 65 CO -0.22 -0.29 -0.05 -2.08 0.00 0.00 0.00 176.54 173.90 1aj3 h VAL 66 N 0.09 1.00 -0.29 4.60 2.07 -1.44 -1.85 116.25 120.44 1aj3 h VAL 66 Ca 0.41 -0.34 0.06 0.00 0.82 0.00 0.00 66.70 67.66 1aj3 h VAL 66 Cb 0.73 1.22 -0.08 0.00 -1.52 0.00 0.00 31.29 31.64 1aj3 h VAL 66 CO -0.68 0.08 -0.34 0.25 0.02 0.00 0.00 177.57 176.90 1aj3 h LEU 67 N -0.28 -1.10 -0.23 2.57 7.12 -0.71 0.12 115.31 122.79 1aj3 h LEU 67 Ca -0.01 0.18 0.06 0.00 0.13 0.00 0.00 57.88 58.23 1aj3 h LEU 67 Cb 0.24 0.49 -0.07 0.00 -0.53 0.00 0.00 40.66 40.78 1aj3 h LEU 67 CO 0.02 -0.34 -0.30 -0.78 -0.13 0.00 0.00 178.44 176.91 1aj3 h ASP 68 N -0.32 -0.95 -0.54 1.25 3.58 -0.64 -1.01 116.42 117.79 1aj3 h ASP 68 Ca 0.14 0.16 0.10 0.00 0.42 0.00 0.00 57.03 57.84 1aj3 h ASP 68 Cb 0.55 0.43 -0.08 0.00 1.72 0.00 0.00 39.33 41.95 1aj3 h ASP 68 CO -0.47 -0.33 0.08 0.74 -2.88 0.00 0.00 179.24 176.38 1aj3 h THR 69 N -0.32 0.65 -0.70 2.25 2.02 -0.44 -0.41 112.91 115.96 1aj3 h THR 69 Ca 0.13 -0.07 0.14 0.00 0.77 0.00 0.00 66.41 67.37 1aj3 h THR 69 Cb 0.52 0.43 -0.10 0.00 -1.74 0.00 0.00 68.15 67.26 1aj3 h THR 69 CO -0.41 0.04 0.21 1.23 0.37 0.00 0.00 175.52 176.96 1aj3 h GLY 70 N 0.21 0.99 1.24 2.16 0.00 0.46 0.18 103.07 108.30 1aj3 h GLY 70 Ca 0.28 -0.08 -0.02 0.00 0.00 0.00 0.00 47.33 47.51 1aj3 h GLY 70 CO -0.38 -0.13 0.36 1.70 0.00 0.00 0.00 176.54 178.08 1aj3 h LYS 71 N 0.33 0.99 -0.60 4.80 3.64 -0.19 -2.59 116.57 122.95 1aj3 h LYS 71 Ca 0.38 -0.12 0.10 0.00 -1.27 0.00 0.00 60.65 59.74 1aj3 h LYS 71 Cb 0.60 -0.19 -0.08 0.00 -0.41 0.00 0.00 32.23 32.15 1aj3 h LYS 71 CO -0.44 0.75 0.19 0.87 -2.27 0.00 0.00 179.45 178.55 1aj3 h LYS 72 N 0.99 0.34 -0.45 1.90 1.79 0.42 -0.09 116.57 121.46 1aj3 h LYS 72 Ca 0.25 -0.02 0.09 0.00 -2.18 0.00 0.00 60.65 58.79 1aj3 h LYS 72 Cb 0.06 -0.08 -0.09 0.00 -1.58 0.00 0.00 32.23 30.55 1aj3 h LYS 72 CO -0.04 0.22 -0.12 -0.07 -1.08 0.00 0.00 179.45 178.36 1aj3 h LEU 73 N 0.35 -0.45 -0.63 2.94 3.38 -1.06 0.36 115.31 120.20 1aj3 h LEU 73 Ca 0.31 0.14 -0.03 0.00 0.09 0.00 0.00 57.88 58.39 1aj3 h LEU 73 Cb 0.41 0.29 -0.03 0.00 0.09 0.00 0.00 40.66 41.43 1aj3 h LEU 73 CO -0.34 -0.16 0.28 -1.28 0.09 0.00 0.00 178.44 177.03 1aj3 h SER 74 N -0.01 0.85 0.86 -0.43 0.87 -1.13 0.02 113.55 114.58 1aj3 h SER 74 Ca 0.22 -0.15 -0.04 0.00 -1.23 0.00 0.00 61.79 60.59 1aj3 h SER 74 Cb 0.34 -0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 62.08 1aj3 h SER 74 CO -0.47 0.77 -0.17 0.44 -0.53 0.00 0.00 176.83 176.87 1aj3 h ASP 75 N 0.88 0.00 0.00 6.23 3.32 0.17 -3.30 116.42 123.72 1aj3 h ASP 75 Ca 0.21 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.22 1aj3 h ASP 75 Cb 0.17 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.71 1aj3 h ASP 75 CO -0.02 0.17 -0.27 0.44 -1.72 0.00 0.00 179.24 177.84 1aj3 h ASP 76 N 0.00 0.00 0.00 6.45 3.32 0.05 -3.49 116.42 122.75 1aj3 h ASP 76 Ca -0.00 -0.60 0.00 0.00 0.02 0.00 0.00 57.03 56.45 1aj3 h ASP 76 Cb 0.65 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.20 1aj3 h ASP 76 CO 0.02 0.95 0.00 -0.46 -1.72 0.00 0.00 179.24 178.04 1aj3 n ASN 77 N -4.62 0.00 -3.62 6.45 0.23 -0.76 -5.03 115.26 107.91 1aj3 n ASN 77 Ca -0.11 0.00 -0.41 0.00 -0.53 0.00 0.00 54.58 53.53 1aj3 n ASN 77 Cb 0.39 0.00 -0.03 0.00 -2.08 0.00 0.00 39.78 38.06 1aj3 n ASN 77 CO 0.00 0.00 0.00 0.41 -0.93 0.00 0.00 177.26 176.74 1aj3 n THR 78 N 0.00 2.78 -1.71 5.53 -1.04 -0.08 -4.89 114.28 114.88 1aj3 n THR 78 Ca 0.00 -2.30 -0.21 0.00 -2.04 0.00 0.00 64.05 59.50 1aj3 n THR 78 Cb 0.00 -2.46 -0.06 0.00 -1.82 0.00 0.00 70.33 65.99 1aj3 n THR 78 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 1aj3 s ILE 79 N 3.87 3.13 -0.03 12.58 1.01 -1.26 -2.91 121.20 137.59 1aj3 s ILE 79 Ca 0.52 -0.08 0.25 0.00 0.00 0.00 0.00 60.65 61.34 1aj3 s ILE 79 Cb 0.14 -3.31 0.44 0.00 0.01 0.00 0.00 42.46 39.74 1aj3 s ILE 79 CO -0.00 -0.29 1.17 0.61 0.00 0.00 0.00 174.94 176.43 1aj3 n GLY 80 N 6.65 1.28 0.42 6.18 0.00 -1.26 -4.95 105.19 113.51 1aj3 n GLY 80 Ca 0.42 -0.90 -0.10 0.00 0.00 0.00 0.00 46.02 45.44 1aj3 n GLY 80 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1aj3 h LYS 81 N 1.15 -0.05 -0.54 1.61 3.64 -1.91 -0.20 116.57 120.26 1aj3 h LYS 81 Ca -0.21 0.00 0.11 0.00 -1.27 0.00 0.00 60.65 59.28 1aj3 h LYS 81 Cb 1.80 0.01 -0.11 0.00 -0.41 0.00 0.00 32.23 33.52 1aj3 h LYS 81 CO 0.11 -0.03 -0.25 0.93 -2.27 0.00 0.00 179.45 177.93 1aj3 h GLU 82 N -0.05 -0.11 -0.34 1.90 3.07 -1.99 0.13 114.58 117.19 1aj3 h GLU 82 Ca 0.17 0.01 0.07 0.00 -0.50 0.00 0.00 59.36 59.10 1aj3 h GLU 82 Cb 0.45 0.03 -0.06 0.00 -0.84 0.00 0.00 28.75 28.32 1aj3 h GLU 82 CO -0.90 -0.08 -0.08 1.49 -1.40 0.00 0.00 179.01 178.05 1aj3 h GLU 83 N -0.12 0.01 -0.56 2.33 4.22 -1.48 -1.36 114.58 117.61 1aj3 h GLU 83 Ca 0.24 -0.00 0.03 0.00 0.08 0.00 0.00 59.36 59.72 1aj3 h GLU 83 Cb 0.50 -0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.71 1aj3 h GLU 83 CO -0.62 0.01 0.33 0.82 -2.18 0.00 0.00 179.01 177.36 1aj3 h ILE 84 N 0.01 1.03 -0.63 2.32 2.04 -0.13 -2.19 117.51 119.96 1aj3 h ILE 84 Ca 0.16 -0.22 0.12 0.00 1.00 0.00 0.00 64.86 65.93 1aj3 h ILE 84 Cb 0.25 0.33 -0.09 0.00 -0.74 0.00 0.00 36.82 36.57 1aj3 h ILE 84 CO -0.34 0.12 0.12 -0.61 0.00 0.00 0.00 178.15 177.44 1aj3 h GLN 85 N 0.64 0.24 0.05 2.37 4.15 0.24 0.22 115.11 123.02 1aj3 h GLN 85 Ca 0.24 -0.01 0.03 0.00 0.77 0.00 0.00 58.65 59.67 1aj3 h GLN 85 Cb 0.07 -0.05 -0.04 0.00 0.21 0.00 0.00 27.48 27.66 1aj3 h GLN 85 CO -0.12 0.16 -0.28 0.37 -1.93 0.00 0.00 178.83 177.02 1aj3 h GLN 86 N 0.24 -0.44 -0.46 1.69 -0.00 -0.68 0.51 115.11 115.98 1aj3 h GLN 86 Ca 0.33 0.03 -0.02 0.00 -0.00 0.00 0.00 58.65 59.00 1aj3 h GLN 86 Cb 0.52 0.10 -0.02 0.00 0.00 0.00 0.00 27.48 28.08 1aj3 h GLN 86 CO -0.44 -0.29 0.22 0.00 0.00 0.00 0.00 178.83 178.32 1aj3 h ARG 87 N -0.46 0.66 0.00 1.69 -0.00 -1.18 -2.36 114.38 112.73 1aj3 h ARG 87 Ca 0.05 -0.10 -0.05 0.00 -0.50 0.00 0.00 59.98 59.38 1aj3 h ARG 87 Cb 0.52 -0.12 -0.01 0.00 0.00 0.00 0.00 29.97 30.36 1aj3 h ARG 87 CO -0.21 0.56 -0.21 1.25 0.00 0.00 0.00 179.97 181.36 1aj3 h LEU 88 N 0.59 0.00 -1.54 3.04 5.85 -0.24 -2.05 115.31 120.96 1aj3 h LEU 88 Ca 0.16 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.84 1aj3 h LEU 88 Cb 0.12 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 1aj3 h LEU 88 CO -0.02 0.21 -0.10 0.00 -0.34 0.00 0.00 178.44 178.19 1aj3 h ALA 89 N 1.79 1.63 -0.08 1.25 0.00 0.57 -1.29 119.26 123.13 1aj3 h ALA 89 Ca -0.00 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1aj3 h ALA 89 Cb 0.40 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 1aj3 h ALA 89 CO 0.03 0.27 -0.04 1.96 0.00 0.00 0.00 179.25 181.48 1aj3 h GLN 90 N 0.16 0.16 -0.11 0.00 1.08 -1.27 0.22 115.11 115.36 1aj3 h GLN 90 Ca 0.04 -0.07 0.02 0.00 -1.45 0.00 0.00 58.65 57.19 1aj3 h GLN 90 Cb 0.29 -0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.69 1aj3 h GLN 90 CO 0.02 0.53 -0.02 0.35 -0.95 0.00 0.00 178.83 178.75 1aj3 h PHE 91 N -0.21 -0.05 -0.46 2.96 3.04 -1.41 -1.35 116.94 119.44 1aj3 h PHE 91 Ca 0.02 0.01 0.00 0.00 3.98 0.00 0.00 57.97 61.98 1aj3 h PHE 91 Cb 0.48 0.04 -0.02 0.00 2.56 0.00 0.00 35.95 39.01 1aj3 h PHE 91 CO 0.07 -0.04 0.30 0.28 -2.02 0.00 0.00 178.31 176.90 1aj3 h VAL 92 N 0.00 1.12 -0.38 1.41 2.07 -1.25 0.18 116.25 119.41 1aj3 h VAL 92 Ca 0.05 -0.24 0.08 0.00 0.82 0.00 0.00 66.70 67.41 1aj3 h VAL 92 Cb 0.08 0.45 -0.08 0.00 -1.52 0.00 0.00 31.29 30.22 1aj3 h VAL 92 CO -0.11 0.12 -0.18 -0.78 0.02 0.00 0.00 177.57 176.64 1aj3 h ASP 93 N 0.63 -0.61 -0.19 0.57 3.58 -0.43 0.68 116.42 120.65 1aj3 h ASP 93 Ca 0.17 0.14 -0.02 0.00 0.42 0.00 0.00 57.03 57.74 1aj3 h ASP 93 Cb -0.06 0.33 -0.01 0.00 1.72 0.00 0.00 39.33 41.32 1aj3 h ASP 93 CO -0.04 -0.21 0.03 -0.74 -2.88 0.00 0.00 179.24 175.40 1aj3 h HIS 94 N -0.11 0.34 -0.86 0.28 2.76 -0.94 -2.90 115.15 113.72 1aj3 h HIS 94 Ca 0.19 -0.05 0.13 0.00 -2.20 0.00 0.00 60.37 58.45 1aj3 h HIS 94 Cb 0.40 -0.09 -0.07 0.00 1.55 0.00 0.00 27.41 29.20 1aj3 h HIS 94 CO -0.41 0.47 0.56 2.35 -1.30 0.00 0.00 177.93 179.59 1aj3 h TRP 95 N 0.11 0.78 -0.16 5.26 -0.00 0.49 -1.29 115.95 121.13 1aj3 h TRP 95 Ca 0.06 0.02 -0.02 0.00 -0.00 0.00 0.00 58.89 58.95 1aj3 h TRP 95 Cb 0.31 -0.25 -0.01 0.00 -0.00 0.00 0.00 29.16 29.22 1aj3 h TRP 95 CO 0.02 0.30 0.03 1.57 -0.00 0.00 0.00 178.44 180.36 1aj3 h LYS 96 N 0.67 0.26 -0.56 2.65 2.10 0.52 -0.42 116.57 121.79 1aj3 h LYS 96 Ca 0.42 -0.07 -0.02 0.00 -2.00 0.00 0.00 60.65 58.99 1aj3 h LYS 96 Cb 0.68 -0.03 -0.03 0.00 -0.90 0.00 0.00 32.23 31.95 1aj3 h LYS 96 CO -0.18 0.42 0.26 1.05 -2.00 0.00 0.00 179.45 179.00 1aj3 h GLU 97 N 0.06 0.79 0.59 0.07 4.11 -1.30 -1.13 114.58 117.77 1aj3 h GLU 97 Ca 0.05 -0.10 -0.03 0.00 0.07 0.00 0.00 59.36 59.35 1aj3 h GLU 97 Cb 0.28 -0.15 0.01 0.00 0.50 0.00 0.00 28.75 29.39 1aj3 h GLU 97 CO 0.00 0.62 -0.29 -0.07 0.07 0.00 0.00 179.01 179.35 1aj3 h LEU 98 N 0.79 -0.68 -0.55 3.06 4.07 -0.94 0.57 115.31 121.62 1aj3 h LEU 98 Ca 0.19 -0.01 0.10 0.00 0.08 0.00 0.00 57.88 58.24 1aj3 h LEU 98 Cb 0.10 0.17 -0.08 0.00 1.08 0.00 0.00 40.66 41.94 1aj3 h LEU 98 CO -0.02 -0.43 0.13 0.11 -1.08 0.00 0.00 178.44 177.15 1aj3 h LYS 99 N -0.88 0.26 0.21 1.13 1.57 -0.84 0.25 116.57 118.28 1aj3 h LYS 99 Ca -0.08 -0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.69 1aj3 h LYS 99 Cb 0.64 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.86 1aj3 h LYS 99 CO 0.13 0.17 -0.33 0.37 -0.57 0.00 0.00 179.45 179.23 1aj3 h GLN 100 N 0.27 -0.58 -0.64 3.15 5.75 -1.03 -0.80 115.11 121.23 1aj3 h GLN 100 Ca 0.28 0.04 0.13 0.00 -0.15 0.00 0.00 58.65 58.95 1aj3 h GLN 100 Cb 0.39 0.13 -0.09 0.00 1.07 0.00 0.00 27.48 28.98 1aj3 h GLN 100 CO -0.35 -0.39 0.14 1.25 -2.65 0.00 0.00 178.83 176.83 1aj3 h LEU 101 N -0.61 -0.01 -0.17 -2.39 6.46 -0.10 -1.04 115.31 117.45 1aj3 h LEU 101 Ca 0.01 0.12 0.04 0.00 -0.12 0.00 0.00 57.88 57.94 1aj3 h LEU 101 Cb 0.60 0.17 -0.05 0.00 -0.73 0.00 0.00 40.66 40.65 1aj3 h LEU 101 CO -0.14 -0.01 -0.11 0.00 -0.62 0.00 0.00 178.44 177.56 1aj3 h ALA 102 N 1.52 0.02 -0.53 1.25 0.00 -0.36 -0.66 119.26 120.50 1aj3 h ALA 102 Ca 0.34 0.07 0.08 0.00 0.00 0.00 0.00 54.91 55.40 1aj3 h ALA 102 Cb 0.53 0.26 -0.07 0.00 0.00 0.00 0.00 17.79 18.51 1aj3 h ALA 102 CO -0.44 -0.55 0.16 0.00 0.00 0.00 0.00 179.25 178.42 1aj3 h ALA 103 N 1.02 0.64 -0.49 0.00 0.00 0.04 -1.26 119.26 119.21 1aj3 h ALA 103 Ca 0.10 0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.13 1aj3 h ALA 103 Cb 0.27 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1aj3 h ALA 103 CO -0.24 -0.25 0.27 0.00 0.00 0.00 0.00 179.25 179.03 1aj3 h ALA 104 N 1.38 0.62 -0.59 0.00 0.00 -0.59 -0.02 119.26 120.05 1aj3 h ALA 104 Ca 0.26 0.00 0.06 0.00 0.00 0.00 0.00 54.91 55.24 1aj3 h ALA 104 Cb 0.32 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 17.96 1aj3 h ALA 104 CO -0.30 -0.06 0.30 0.00 0.00 0.00 0.00 179.25 179.20 1aj3 h ARG 105 N 0.53 0.55 -0.08 0.00 2.47 -0.21 -1.76 114.38 115.88 1aj3 h ARG 105 Ca 0.20 -0.03 -0.10 0.00 -1.26 0.00 0.00 59.98 58.79 1aj3 h ARG 105 Cb 0.07 -0.12 -0.01 0.00 -1.65 0.00 0.00 29.97 28.25 1aj3 h ARG 105 CO -0.12 0.36 -0.39 0.78 0.56 0.00 0.00 179.97 181.17 1aj3 h GLY 106 N 0.57 0.19 0.97 0.04 0.00 -0.69 -3.52 103.07 100.63 1aj3 h GLY 106 Ca 0.27 -0.17 0.00 0.00 0.00 0.00 0.00 47.33 47.43 1aj3 h GLY 106 CO -0.19 0.15 0.00 -0.18 0.00 0.00 0.00 176.54 176.32